MMsINC Database Search


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MMsINC code: MMs00486632

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

S(=O)(=O)(N1CC(=O)C1CC)c1ccc(cc1)C

InChI:

InChI=1/C12H15NO3S/c1-3-11-12(14)8-13(11)17(15,16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.873 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.78153	SlogP: 1.34702	Reactive groups: 0

Topological Properties
Globularity: 0.104031	Sterimol/B1: 2.27364	Sterimol/B2: 3.12877	Sterimol/B3: 3.94696
Sterimol/B4: 6.74575	Sterimol/L: 13.2398

Surface and Volume Properties
Accessible surface: 449.969	Positive charged surface: 211.824	Negative charged surface: 188.379	Volume: 232.875
Hydrophobic surface: 320.757	Hydrophilic surface: 129.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.